ChemSpider 2D Image | 3,4,5-Trimethyl-1,3-thiazole-2(3H)-thione | C6H9NS2

3,4,5-Trimethyl-1,3-thiazole-2(3H)-thione

  • Molecular FormulaC6H9NS2
  • Average mass159.272 Da
  • Monoisotopic mass159.017639 Da
  • ChemSpider ID124209

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2(3H)-Thiazolethione, 3,4,5-trimethyl- [ACD/Index Name]
3,4,5-Trimethyl-1,3-thiazol-2(3H)-thion [German] [ACD/IUPAC Name]
3,4,5-Trimethyl-1,3-thiazole-2(3H)-thione [ACD/IUPAC Name]
3,4,5-Triméthyl-1,3-thiazole-2(3H)-thione [French] [ACD/IUPAC Name]
2(3H)-Thiazolethione,3,4,5-trimethyl-
21364-38-5 [RN]
3,4,5-trimethyl-1,3-thiazoline-2-thione

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 219.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.6±3.0 kJ/mol
Flash Point: 86.3±22.6 °C
Index of Refraction: 1.641
Molar Refractivity: 46.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.48
ACD/KOC (pH 5.5): 174.15
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.48
ACD/KOC (pH 7.4): 174.15
Polar Surface Area: 61 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 128.2±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000956  (Modified Grain method)
    Subcooled liquid VP: 0.00328 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4346
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5353e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.59E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.610E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -1.641  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7513
   Biowin2 (Non-Linear Model)     :   0.8528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8005  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8116  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1961
   Biowin6 (MITI Non-Linear Model):   0.1687
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5974
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.437 Pa (0.00328 mm Hg)
  Log Koa (Koawin est  ): 3.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86E-006 
       Octanol/air (Koa) model:  2.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000248 
       Mackay model           :  0.000548 
       Octanol/air (Koa) model:  2.21E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.2368 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.949 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000398 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.43
      Log Koc:  1.469 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.382 (BCF = 2.412)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.000559 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.61  hours
    Half-Life from Model Lake :      134.3  hours   (5.595 days)

 Removal In Wastewater Treatment:
    Total removal:              21.22  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.55  percent
    Total to Air:               19.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.923           1.26         1000       
   Water     55.8            360          1000       
   Soil      43.1            720          1000       
   Sediment  0.127           3.24e+003    0          
     Persistence Time: 138 hr

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